3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid

C21H18N6O4 — CID 24896717

IUPAC3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(-c2ccnc3n[nH]c(N)c23)cc1
InChIInChI=1S/C21H18N6O4/c1-31-16-7-4-12(20(28)29)10-15(16)25-21(30)24-13-5-2-11(3-6-13)14-8-9-23-19-17(14)18(22)26-27-19/h2-10H,1H3,(H,28,29)(H2,24,25,30)(H3,22,23,26,27)
InChIKeyBVEACVAPBODXQC-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.56
Rot. Bonds5

About 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid

3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid (PubChem CID 24896717) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid
PubChem CID24896717
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(-c2ccnc3n[nH]c(N)c23)cc1
InChIInChI=1S/C21H18N6O4/c1-31-16-7-4-12(20(28)29)10-15(16)25-21(30)24-13-5-2-11(3-6-13)14-8-9-23-19-17(14)18(22)26-27-19/h2-10H,1H3,(H,28,29)(H2,24,25,30)(H3,22,23,26,27)
InChIKeyBVEACVAPBODXQC-UHFFFAOYSA-N
XLogP3.56
TPSA155.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid (CID 24896717) is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(-c2ccnc3n[nH]c(N)c23)cc1.
What is the InChIKey of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid?
The InChIKey is BVEACVAPBODXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-31-16-7-4-12(20(28)29)10-15(16)25-21(30)24-13-5-2-11(3-6-13)14-8-9-23-19-17(14)18(22)26-27-19/h2-10H,1H3,(H,28,29)(H2,24,25,30)(H3,22,23,26,27).
What are the key properties of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid?
3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid has a molecular weight of 418.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 24896717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).